Results 181 to 190 of about 25,555 (231)
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Pharmacophore Modeling for ADME
Current Topics in Medicinal Chemistry, 2013One of the major reasons for late-stage failure of drug candidates is due to problems uncovered in pharmacokinetics during clinical trials. There is now a general consensus for earlier consideration of these effects in the drug discovery process.
Osman F, Guner, J Phillip, Bowen
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Pharmacophore Modeling for Antitargets
Current Topics in Medicinal Chemistry, 2013The pharmacophore modeling in modern drug research has been applied for both bioactivity profiling and early stage of risk assessment of potential side effects and toxicity due to interactions of drug candidates with antitargets namely P-glycoprotein, hERG, cytochrome P450 and pregnane X-receptor.
Khac-Minh, Thai +3 more
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Expanding the tetrahydroquinoline pharmacophore
Bioorganic & Medicinal Chemistry Letters, 2017Tetrahydroquinoline is a privileged scaffold with a large number of biological applications. The tetrahydroquinoline pharmacophore has been expanded to yield 34 compounds. Biological screening of these compounds led to the identification of tetrahydroquinoline as neurotropic agents not reported earlier.
Navya, Goli +5 more
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Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space
Journal of Chemical Information and Modeling, 2011We propose a novel method for pharmacophore analysis by examining the Joint Pharmacophore Space of chemical compounds, targets, and chemical/biological properties. The proposed approach is a notable deviation from existing techniques that analyze compounds on a target-by-target basis, aimed at extracting and optimizing a specific pharmacophore.
Sayan, Ranu, Ambuj K, Singh
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Journal of Molecular Graphics and Modelling, 2008
Pharmacophore modeling, including ligand- and structure-based approaches, has become an important tool in drug discovery. However, the ligand-based method often strongly depends on the training set selection, and the structure-based pharmacophore model is usually created based on apo structures or a single protein-ligand complex, which might miss some ...
Jun, Zou +5 more
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Pharmacophore modeling, including ligand- and structure-based approaches, has become an important tool in drug discovery. However, the ligand-based method often strongly depends on the training set selection, and the structure-based pharmacophore model is usually created based on apo structures or a single protein-ligand complex, which might miss some ...
Jun, Zou +5 more
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Pharao: Pharmacophore alignment and optimization
Journal of Molecular Graphics and Modelling, 2008Within the context of early drug discovery, a new pharmacophore-based tool to score and align small molecules (Pharao) is described. The tool is built on the idea to model pharmacophoric features by Gaussian 3D volumes instead of the more common point or sphere representations.
Jonatan, Taminau +2 more
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Expert System Assisted Pharmacophore Identification
Journal of Chemical Information and Computer Sciences, 2000An expert system for automatic perception of pharmacophoric groups is presented. Important features include consideration of the protonation state at physiological pH and detection of potential tautomerism. This perception information is used in the generation of pharmacophores using clique detection.
, Ting, , McGuire, , Johnson, , Green
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Pharmacophore definition and 3D searches
Drug Discovery Today: Technologies, 2004The most common pharmacophore building concepts based on either 3D structure of the target or ligand information are discussed together with the application of such models as queries for 3D database search. An overview of the key techniques available on the market is given and differences with respect to algorithms used and performance obtained are ...
T, Langer, G, Wolber
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Pharmacophore-Based Virtual Screening
Current Medicinal Chemistry, 2008Virtual screening (VS) is an important component of cheminformatics and molecular modeling. An abundance of structural information, indicated by both the ever-increasing availability of 3-dimensional (3D) protein structures and the readiness of free conformational databases of commercially available compounds, such as ZINC, supplies a broad platform ...
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Pharmacophores in Drug Research
Molecular Informatics, 2010AbstractThe pharmacophore concept in modern drug research is highlighted and the most important use examples and success stories are reviewed. These include papers from method development as well as from application areas. As indicated by the number of publications available, the pharmacophore approach has proven to be extremely useful as interface ...
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